4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

C21H24N4O2S — CID 91628738

IUPAC4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCc1csc(C(=O)N2CCC(Cc3n[nH]c(=O)n3-c3ccccc3C)CC2)c1
InChIInChI=1S/C21H24N4O2S/c1-14-11-18(28-13-14)20(26)24-9-7-16(8-10-24)12-19-22-23-21(27)25(19)17-6-4-3-5-15(17)2/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,23,27)
InChIKeyBADKQOGQKLZIKG-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.33
Rot. Bonds4

About 4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91628738) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID91628738
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCc1csc(C(=O)N2CCC(Cc3n[nH]c(=O)n3-c3ccccc3C)CC2)c1
InChIInChI=1S/C21H24N4O2S/c1-14-11-18(28-13-14)20(26)24-9-7-16(8-10-24)12-19-22-23-21(27)25(19)17-6-4-3-5-15(17)2/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,23,27)
InChIKeyBADKQOGQKLZIKG-UHFFFAOYSA-N
XLogP3.33
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628710
3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628737
3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 91628711
3-[[1-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628762
3-[[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628745
3-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 178186850
N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide
CID 91628765
3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628767
4-(2-fluorophenyl)-3-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628680
4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628661
2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540523
3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 95198285

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 91628738) is 4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is Cc1csc(C(=O)N2CCC(Cc3n[nH]c(=O)n3-c3ccccc3C)CC2)c1.
What is the InChIKey of 4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is BADKQOGQKLZIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-11-18(28-13-14)20(26)24-9-7-16(8-10-24)12-19-22-23-21(27)25(19)17-6-4-3-5-15(17)2/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,23,27).
What are the key properties of 4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 396.52 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91628738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).